1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylic acid

C16H10ClF3N2O2 — CID 58306951

IUPAC1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc2ccn(Cc3cccc(Cl)n3)c12
InChIInChI=1S/C16H10ClF3N2O2/c17-13-3-1-2-11(21-13)8-22-5-4-9-6-10(16(18,19)20)7-12(14(9)22)15(23)24/h1-7H,8H2,(H,23,24)
InChIKeyBVXAORUBSHWNQM-UHFFFAOYSA-N
MW354.72 g/mol
LogP4.45
Rot. Bonds3

About 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylic acid

1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylic acid (PubChem CID 58306951) has the molecular formula C16H10ClF3N2O2 and a molecular weight of 354.72 g/mol. Its IUPAC name is 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylic acid.

Molecular Properties

Compound Name1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylic acid
PubChem CID58306951
Molecular FormulaC16H10ClF3N2O2
Molecular Weight354.72 g/mol
Exact Mass354.04
IUPAC Name1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc2ccn(Cc3cccc(Cl)n3)c12
InChIInChI=1S/C16H10ClF3N2O2/c17-13-3-1-2-11(21-13)8-22-5-4-9-6-10(16(18,19)20)7-12(14(9)22)15(23)24/h1-7H,8H2,(H,23,24)
InChIKeyBVXAORUBSHWNQM-UHFFFAOYSA-N
XLogP4.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylic acid?
The IUPAC name of 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylic acid (CID 58306951) is 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylic acid.
What is the SMILES notation for 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylic acid?
The canonical SMILES for 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylic acid is O=C(O)c1cc(C(F)(F)F)cc2ccn(Cc3cccc(Cl)n3)c12.
What is the InChIKey of 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylic acid?
The InChIKey is BVXAORUBSHWNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O2/c17-13-3-1-2-11(21-13)8-22-5-4-9-6-10(16(18,19)20)7-12(14(9)22)15(23)24/h1-7H,8H2,(H,23,24).
What are the key properties of 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylic acid?
1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylic acid has a molecular weight of 354.72 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carboxylic acid is sourced from PubChem (CID 58306951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).